Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3o6c.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "53f6b39edb9d16ecbf26ade4e9af7280",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 90.976,
    "b": 90.976,
    "c": 155.798,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.6,1.870],
    "number_observations_unique": 27387,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.101
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 18.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.900,1.870],
      "number_observations_unique": 1346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.851
        },
        {
          "type": "I/SigI",
          "value": 6.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.300
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.900],
      "number_observations_unique": 1337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.400
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.940],
      "number_observations_unique": 1360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.506
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.400
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 1337,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.395
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.400
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.010],
      "number_observations_unique": 1347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.361
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.400
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.060],
      "number_observations_unique": 1349,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.300
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.110],
      "number_observations_unique": 1338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.600
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations_unique": 1364,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.500
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.220],
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.600
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.280],
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.500
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.360],
      "number_observations_unique": 1362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.500
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.440],
      "number_observations_unique": 1353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.500
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.500
        }
      ]
    },
    {
      "resolution_limits": [2.790,2.650],
      "number_observations_unique": 1366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.400
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.790],
      "number_observations_unique": 1379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.300
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.970],
      "number_observations_unique": 1370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 18.000
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.200],
      "number_observations_unique": 1387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.700
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.520],
      "number_observations_unique": 1403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.300
        }
      ]
    },
    {
      "resolution_limits": [5.070,4.030],
      "number_observations_unique": 1425,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 17.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.070],
      "number_observations_unique": 1504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 16.100
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	49.600	50.000	1.940
High resolution limit [Å]	1.870	5.070	1.900
R(merge)	0.1010	0.0520	0.5620
Completeness [%]	100.0	99.8	100.0
Multiplicity	18.1	16.1	18.4

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.070	0.0520	99.8	16.1
5.070	-	4.030	0.0490	100.0	17.1
4.030	-	3.520	0.0580	100.0	17.3
3.520	-	3.200	0.0750	100.0	17.7
3.200	-	2.970	0.0900	100.0	18.0
2.970	-	2.790	0.1030	100.0	18.3
2.790	-	2.650	0.1090	100.0	18.4
2.650	-	2.540	0.1210	100.0	18.5
2.540	-	2.440	0.1380	100.0	18.5
2.440	-	2.360	0.1540	100.0	18.5
2.360	-	2.280	0.1750	100.0	18.5
2.280	-	2.220	0.2010	100.0	18.6
2.220	-	2.160	0.2270	100.0	18.5
2.160	-	2.110	0.2640	100.0	18.6
2.110	-	2.060	0.3310	100.0	18.3
2.060	-	2.010	0.3610	100.0	18.4
2.010	-	1.970	0.3950	100.0	18.4
1.970	-	1.940	0.5060	100.0	18.4
1.940	-	1.900	0.5620	100.0	18.4
1.900	-	1.870	0.8510	100.0	18.3